MMsINC Database Search


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MMsINC code: MMs02039133

Type: Tautomer
Formula: C₂₁H₂₃N₃

SMILES:

[nH]1c2c(nc1C1CCN(CC1)C\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C21H23N3/c1-2-7-17(8-3-1)9-6-14-24-15-12-18(13-16-24)21-22-19-10-4-5-11-20(19)23-21/h1-11,18H,12-16H2,(H,22,23)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4645 kcal/mol

Physical Properties
Molecular Weight: 317.436 g/mol	logS: -4.26998	SlogP: 4.4557	Reactive groups: 0

Topological Properties
Globularity: 0.044292	Sterimol/B1: 2.39437	Sterimol/B2: 3.35953	Sterimol/B3: 3.57098
Sterimol/B4: 6.95761	Sterimol/L: 19.6303

Surface and Volume Properties
Accessible surface: 620.816	Positive charged surface: 391.926	Negative charged surface: 228.89	Volume: 333.875
Hydrophobic surface: 565.771	Hydrophilic surface: 55.045

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02039132
IFLAB-ZINC04315030